Revised values for the X23 benchmark set of molecular crystals

Author:

Dolgonos Grygoriy A.1234ORCID,Hoja Johannes1234ORCID,Boese A. Daniel1234ORCID

Affiliation:

1. Institute of Chemistry

2. University of Graz

3. 8010 Graz

4. Austria

Abstract

A revised reference value set for molecular crystals: X23b; new cell volumes and lattice energies including volumetric expansion due to zero-point energy and thermal effects.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference86 articles.

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3. T. Korona , D.Kats , M.Schütz , T. B.Adler , Y.Liu and H.-J.Werner , in Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications , ed. R. Zalesny , M. G. Papadopoulos , P. G. Mezey and J. Leszczynski , Springer , Netherlands, Dordrecht , 2011 , pp. 345–407

4. The orbital-specific-virtual local coupled cluster singles and doubles method

5. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

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